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Saigiridharan, L.* ; Hassen, A.K.* ; Lai, H.* ; Torren Peraire, P. ; Engkvist, O.* ; Genheden, S.*

AiZynthFinder 4.0: Developments based on learnings from 3 years of industrial application.

J. Cheminformatics 16:57 (2024)
Publ. Version/Full Text DOI PMC
Open Access Gold
Creative Commons Lizenzvertrag
We present an updated overview of the AiZynthFinder package for retrosynthesis planning. Since the first version was released in 2020, we have added a substantial number of new features based on user feedback. Feature enhancements include policies for filter reactions, support for any one-step retrosynthesis model, a scoring framework and several additional search algorithms. To exemplify the typical use-cases of the software and highlight some learnings, we perform a large-scale analysis on several hundred thousand target molecules from diverse sources. This analysis looks at for instance route shape, stock usage and exploitation of reaction space, and points out strengths and weaknesses of our retrosynthesis approach. The software is released as open-source for educational purposes as well as to provide a reference implementation of the core algorithms for synthesis prediction. We hope that releasing the software as open-source will further facilitate innovation in developing novel methods for synthetic route prediction. AiZynthFinder is a fast, robust and extensible open-source software and can be downloaded from https://github.com/MolecularAI/aizynthfinder .
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Publication type Article: Journal article
Document type Scientific Article
Corresponding Author
Keywords Computer-aided Synthesis Planning ; Multi-step Retrosynthesis ; Open-source ; Retrosynthesis Software; Prediction
e-ISSN 1758-2946
Journal Journal of Cheminformatics
Quellenangaben Volume: 16, Issue: 1, Pages: , Article Number: 57 Supplement: ,
Publisher BioMed Central
Publishing Place Campus, 4 Crinan St, London N1 9xw, England
Non-patent literature Publications
Reviewing status Peer reviewed
Institute(s) Institute of Structural Biology (STB)
Grants European Union